mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 13:43:57 +01:00
129 lines
3.9 KiB
Fortran
129 lines
3.9 KiB
Fortran
|
BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff_eigvalues, (mo_tot_num, 2:N_states) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff_eigvectors, (mo_tot_num, mo_tot_num, 2:N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Eigenvalues and eigenvectors of one_body_dm_mo_diff
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,istate
|
||
|
|
integer :: liwork, lwork, n, info
|
||
|
|
integer, allocatable :: iwork(:)
|
||
|
|
double precision, allocatable :: work(:)
|
||
|
|
|
||
|
|
|
||
|
|
one_body_dm_mo_diff_eigvectors(1:mo_tot_num, 1:mo_tot_num, 2:N_states) =&
|
||
|
|
one_body_dm_mo_diff(1:mo_tot_num, 1:mo_tot_num, 2:N_states)
|
||
|
|
|
||
|
|
n = mo_tot_num
|
||
|
|
lwork = 1+6*n + 2*n*n
|
||
|
|
liwork = 3 + 5*n
|
||
|
|
|
||
|
|
allocate(work(lwork), iwork(liwork))
|
||
|
|
|
||
|
|
lwork=-1
|
||
|
|
liwork=-1
|
||
|
|
istate=2
|
||
|
|
|
||
|
|
call dsyevd( 'V', 'U', mo_tot_num, &
|
||
|
|
one_body_dm_mo_diff_eigvectors(1,1,istate), &
|
||
|
|
size(one_body_dm_mo_diff_eigvectors,1), &
|
||
|
|
one_body_dm_mo_diff_eigvalues(1,istate), &
|
||
|
|
work, lwork, iwork, liwork, info)
|
||
|
|
|
||
|
|
|
||
|
|
if (info /= 0) then
|
||
|
|
print *, irp_here//' DSYEVD failed : ', info
|
||
|
|
stop 1
|
||
|
|
endif
|
||
|
|
lwork = int(work(1))
|
||
|
|
liwork = iwork(1)
|
||
|
|
deallocate(iwork,work)
|
||
|
|
|
||
|
|
allocate(work(lwork), iwork(liwork))
|
||
|
|
|
||
|
|
do istate=2,N_states
|
||
|
|
call dsyevd( 'V', 'U', mo_tot_num, &
|
||
|
|
one_body_dm_mo_diff_eigvectors(1,1,istate), &
|
||
|
|
size(one_body_dm_mo_diff_eigvectors,1), &
|
||
|
|
one_body_dm_mo_diff_eigvalues(1,istate), &
|
||
|
|
work, lwork, iwork, liwork, info)
|
||
|
|
|
||
|
|
if (info /= 0) then
|
||
|
|
print *, irp_here//' DSYEVD failed : ', info
|
||
|
|
stop 1
|
||
|
|
endif
|
||
|
|
|
||
|
|
enddo
|
||
|
|
|
||
|
|
deallocate(iwork,work)
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, transition_natorb, (ao_num,mo_tot_num,2:N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Natural transition molecular orbitals
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
integer :: istate
|
||
|
|
|
||
|
|
do istate=2,N_states
|
||
|
|
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||
|
|
mo_coef, size(mo_coef,1), &
|
||
|
|
one_body_dm_mo_diff_eigvectors(1,1,istate), &
|
||
|
|
size(one_body_dm_mo_diff_eigvectors,1), 0.d0, &
|
||
|
|
transition_natorb(1,1,istate), size(transition_natorb,1))
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, phi_s, (2:N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
integer :: i,istate
|
||
|
|
double precision, allocatable :: T(:,:), A(:,:), D(:,:)
|
||
|
|
double precision :: trace, norm
|
||
|
|
allocate(T(ao_num,ao_num), A(ao_num,ao_num), D(ao_num,ao_num))
|
||
|
|
|
||
|
|
do istate=2,N_states
|
||
|
|
|
||
|
|
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
|
||
|
|
S_half, size(S_half,1), &
|
||
|
|
one_body_dm_ao_attachment(1,1,istate), size(one_body_dm_ao_attachment,1), 0.d0,&
|
||
|
|
T, size(T,1))
|
||
|
|
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
|
||
|
|
T, size(T,1), &
|
||
|
|
S_half, size(S_half,1), 0.d0, &
|
||
|
|
A, size(A,1))
|
||
|
|
!
|
||
|
|
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
|
||
|
|
S_half, size(S_half,1), &
|
||
|
|
one_body_dm_ao_detachment(1,1,istate), size(one_body_dm_ao_detachment,1), 0.d0,&
|
||
|
|
T, size(T,1))
|
||
|
|
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
|
||
|
|
T, size(T,1), &
|
||
|
|
S_half, size(S_half,1), 0.d0, &
|
||
|
|
D, size(D,1))
|
||
|
|
|
||
|
|
trace = 0.d0
|
||
|
|
do i=1,ao_num
|
||
|
|
trace = trace + A(i,i)
|
||
|
|
enddo
|
||
|
|
norm = 0.d0
|
||
|
|
do i=1,ao_num
|
||
|
|
norm = norm + D(i,i)
|
||
|
|
enddo
|
||
|
|
norm = 0.5d0*(norm + trace)
|
||
|
|
|
||
|
|
trace = 0.d0
|
||
|
|
do i=1,mo_tot_num
|
||
|
|
trace = trace + dsqrt(A(i,i)*D(i,i))
|
||
|
|
enddo
|
||
|
|
phi_s(istate) = trace/norm
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|